3-methoxysulfanyl-2-methyl-4-nitrocyclohepta-1,3,5-triene

C9H11NO3S — CID 166866150

IUPAC3-methoxysulfanyl-2-methyl-4-nitrocyclohepta-1,3,5-triene
SMILESCOSC1=C([N+](=O)[O-])C=CCC=C1C
InChIInChI=1S/C9H11NO3S/c1-7-5-3-4-6-8(10(11)12)9(7)14-13-2/h4-6H,3H2,1-2H3
InChIKeyJLCLPWCVZBXTBK-UHFFFAOYSA-N
MW213.26 g/mol
LogP2.68
Rot. Bonds3

About 3-methoxysulfanyl-2-methyl-4-nitrocyclohepta-1,3,5-triene

3-methoxysulfanyl-2-methyl-4-nitrocyclohepta-1,3,5-triene (PubChem CID 166866150) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 3-methoxysulfanyl-2-methyl-4-nitrocyclohepta-1,3,5-triene.

Molecular Properties

Compound Name3-methoxysulfanyl-2-methyl-4-nitrocyclohepta-1,3,5-triene
PubChem CID166866150
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name3-methoxysulfanyl-2-methyl-4-nitrocyclohepta-1,3,5-triene
SMILESCOSC1=C([N+](=O)[O-])C=CCC=C1C
InChIInChI=1S/C9H11NO3S/c1-7-5-3-4-6-8(10(11)12)9(7)14-13-2/h4-6H,3H2,1-2H3
InChIKeyJLCLPWCVZBXTBK-UHFFFAOYSA-N
XLogP2.68
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxysulfanyl-2-methyl-4-nitrocyclohepta-1,3,5-triene?
The IUPAC name of 3-methoxysulfanyl-2-methyl-4-nitrocyclohepta-1,3,5-triene (CID 166866150) is 3-methoxysulfanyl-2-methyl-4-nitrocyclohepta-1,3,5-triene.
What is the SMILES notation for 3-methoxysulfanyl-2-methyl-4-nitrocyclohepta-1,3,5-triene?
The canonical SMILES for 3-methoxysulfanyl-2-methyl-4-nitrocyclohepta-1,3,5-triene is COSC1=C([N+](=O)[O-])C=CCC=C1C.
What is the InChIKey of 3-methoxysulfanyl-2-methyl-4-nitrocyclohepta-1,3,5-triene?
The InChIKey is JLCLPWCVZBXTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-7-5-3-4-6-8(10(11)12)9(7)14-13-2/h4-6H,3H2,1-2H3.
What are the key properties of 3-methoxysulfanyl-2-methyl-4-nitrocyclohepta-1,3,5-triene?
3-methoxysulfanyl-2-methyl-4-nitrocyclohepta-1,3,5-triene has a molecular weight of 213.26 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxysulfanyl-2-methyl-4-nitrocyclohepta-1,3,5-triene is sourced from PubChem (CID 166866150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).